For our theoretical simulations, the current calculation capabilities, within the “Modelling and Atomistic Simulations Lab”, come from three high-performance scientific computing resources: HADES (160 processors, ICMM), TRUENO (64 processors, CSIC), and NIFLHEIM (72 processors, MASLab). Besides, a new high-performance scientific computing cluster is currently being designed to be fully operative in the beginning of 2025 comprising 108 CPUs and 24 GPUs, and a hard-disk cabinet with more than 200 Tb of storing capability, focused in the researching lines involving Artificial Intelligence methodology. We have also accumulated a dilated expertise in requesting computation time in high-performance scientific computation facilities belonging to the Spanish Supercomputing Network (CESGA, MARENOSTRUM, among others). Regarding software availability, we carry out calculations performed either with commercial codes (CASTEP, VASP, or GAUSSIAN; licensed to the CSIC), open access software (QUANTUM ESPRESSO, ABINIT, CP2K and LAMMPS), and in-house developed codes (FIREBALL, STM, LEED, THERMOCHEM and PPM-ProbeParticleModel). All of these are optimized to run on parallel systems, so increasing their computational power and allowing us access to large and complex systems.
